MMsINC Database Search


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MMsINC code: MMs01164667

Type: Neutral
Formula: C₂₁H₂₆N₄O₃

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)Cc1ccc(OC)cc1)C

InChI:

InChI=1/C21H26N4O3/c1-15-22-19-7-8-25(20(26)13-16-3-5-17(27-2)6-4-16)14-18(19)21(23-15)24-9-11-28-12-10-24/h3-6H,7-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.587 kcal/mol

Physical Properties
Molecular Weight: 382.464 g/mol	logS: -3.06686	SlogP: 2.02396	Reactive groups: 0

Topological Properties
Globularity: 0.0786481	Sterimol/B1: 2.80692	Sterimol/B2: 3.00563	Sterimol/B3: 5.11792
Sterimol/B4: 8.3451	Sterimol/L: 18.3414

Surface and Volume Properties
Accessible surface: 666.171	Positive charged surface: 522.973	Negative charged surface: 143.198	Volume: 372.625
Hydrophobic surface: 580.88	Hydrophilic surface: 85.291

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.